Personal Information
Robert J O'Reilly

School of Science and Technology, Nazarbayev University, Nursultan, Akmola, Kazakhstan

Robert J O'Reilly
Educations
From 2007 to 2011, PhD in Chemistry, University of Sydney , Australia
Speciality
Theoretical Chemistry
Computational Chemistry
Biochemistry
Medicinal Chemistry
Inflammation
Organic Chemistry
Physical Chemistry
Journal Articles
A Quantum Chemical Study of the Effect of Substituents in Governing the Strength of the S–F Bonds of Sulfenyl-Type Fluorides Toward Homolytic Dissociation and Fluorine Atom Transfer, Chemical Data Collections, Volume 20, 2019, Page 100186. R.J. O'Reilly, M. Balanay
Homolytic S–Cl Bond Dissociation Enthalpies of Sulfenyl Chlorides – A High-Level G4 Thermochemical Study, Chemical Data Collections, Volume 19, Page 100180, 2019. R.J. O'Reilly, M. Balanay
Stability of the Chlorinated Derivatives of the DNA/RNA Nucleobases, Purine and Pyrimidine toward Radical Formation via Homolytic C–Cl Bond Dissociation, International Journal of Quantum Chemistry, Volume 117, Page e25319, 2017. L. Kaliyeva, S. Zhumagali, N. Akhmetova, A. Karton, R.J. O'Reilly
A High-Level G4(MP2) Thermochemical Study of the Relative Energies of the N- Chlorinated Isomers Formed upon Chlorination of Cytosine, Chemical Data Collections, Volume 9, Pages 220-228, 2017. D. Stambekova, R.J. O'Reilly
Fragmentation of 1,4,2-Oxaselenazoles as a Route to Isoselenocyanates – A High-Level CBS-QB3 study, Chemical Data Collections, Volume 9, Pages 98-103, 2017. A. Yertisbayeva, Z. Salkenova, A. Sembayeva, R.J. O'Reilly
A Dataset of Highly Accurate Homolytic N–Br Bond Dissociation Energies Obtained by Means of W2 Theory, International Journal of Quantum Chemistry, Volume 116, Pages 52-60, 2016. R.J. O'Reilly, A. Karton
Assessment of Quantum Chemical Methods for the Calculation of Homolytic N–F Bond Dissociation Energies, Chemical Data Collections, Volume 5, Pages 28-35, 2016. N. Akhmetova, L. Kaliyeva, R.J. O'Reilly
A Dataset of Homolytic C–Cl Bond Dissociation Energies Obtained by means of W1w Theory, Chemical Data Collections, Volume 3, Pages 21-25. A. Garifullina, A. Mahboob, R.J. O'Reilly
Homolytic C–Br Bond Dissociation Energies Obtained by Means of the G4 Thermochemical Protocol, Chemical Data Collections, Volume 2, Pages 43-48, 2016. Z. Kazakbayeva, S. Zhumagali, A. Mahboob, R.J. O'Reilly
Can DFT Methods Describe All Aspects of the Potential Energy Surfaces of Cycloreversion Reactions?, Molecular Physics, Volume 114, Pages 21-33, 2016. L.-J. Yu, F. Sarrami, R.J. O'Reilly, A. Karton
Reaction Barrier Heights for Cycloreversion of Heterocyclic Rings: An Archilles’ Heel for DFT and Standard Ab Initio Procedures, Chemical Physics, Volume 458, Pages 1-8, 2015. L.-J. Yu, F. Sarrami, R.J. O'Reilly, A. Karton
An Assessment of Theoretical Procedures for π-Conjugation Stabilization Energies in Enones, Molecular Physics, Volume 113, Pages 1284-1296, 2015. L.-J. Yu, F. Sarrami, A. Karton, R.J. O'Reilly
Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N–Cl and N–Br Bonds, Journal of Physical Chemistry A, Volume 117, Pages 460-472, 2013. R.J. O'Reilly, A. Karton, L. Radom
Computational Design of Effective, Bio-inspired HOCl Antioxidants: The Role of Intramolecular Cl+ and H+ Shifts, Journal of the American Chemical Society, Volume 134, Pages 19240-19245, 2012. A. Karton, R.J. O'Reilly, D.I. Pattison, M.J. Davies, L. Radom
On the Reactivities of Amino Acid Derivatives Towards Hydrogen Abstraction by Cl• and OH•, Journal of Organic Chemistry, Volume 77, Pages 9807-9812, 2012. B. Chan, R.J. O'Reilly, C.J. Easton, L. Radom
N–H and N–Cl Homolytic Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Theoretical Procedure Through Comparison with Benchmark-Quality W2w Data, International Journal of Quantum Chemistry, Volume 112, Pages 1862-1878, 2012. R.J. O'Reilly, A. Karton, L. Radom
Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions, Journal of Physical Chemistry A, Volume 116, Pages 4211-4221, 2012. A. Karton, R.J. O'Reilly, L. Radom
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures–A Caveat, Journal of Chemical Theory and Computation, Volume 8, Pages 3128-3136, 2012. A. Karton, R.J. O'Reilly, B. Chan, L. Radom
Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity, Journal of the American Chemical Society, Volume 133, Pages 16553-16559, 2011. R.J. O'Reilly, B. Chan, M.S. Taylor, S. Ivanic, G.B. Bacskay, C.J. Easton, L. Radom
Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study, Journal of Physical Chemistry A, Volume 115, Pages 5496-5504, 2011. R.J. O'Reilly, A. Karton, L. Radom
Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide; A Kinetic and Computational Study, Journal of Biological Chemistry, Volume 286, Pages 18048-18055, 2011. P. Nagy, A. Karton, A. Betz, A.V. Peskin, P. Pace, R.J. O'Reilly, M.B. Hampton, L. Radom, C.C. Winterbourn
One-Electron Reduction of N-Chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation, Chemical Research in Toxicology, Volume 24, Pages 371-382, 2011. D.I. Pattison, R.J. O'Reilly, O. Skaff, L. Radom, R.F. Anderson, M.J. Davies
Ab Initio Investigation of the Fragmentation of 5,5-Diamino-Substituted 1,4,2-Oxathiazoles, Organic Letters, Volume 11, Pages 1325-1328, 2009. R.J. O'Reilly, L. Radom
Polymer-Supported Thiobenzophenone: A Self-Indicating, Traceless “Catch and Release” Linker for the Synthesis of Isothiocyanates, Tetrahedron Letters, Volume 48, Pages 5355-5358, 2007. B.A. Burkett, J.M. Kane-Barber, R.J. O'Reilly, L. Shi
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